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PUBCHEM-ZINC02012150

 MMsINC code: MMs02849892
Type: Neutral
Formula: C11H15N3O
SMILES:   Oc1cc2c([nH]cc2CC(N)CN)cc1
InChI:   InChI=1/C11H15N3O/c12-5-8(13)3-7-6-14-11-2-1-9(15)4-10(7)11/h1-2,4,6,8,14-15H,3,5,12-13H2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -0.73058  SlogP: 0.70197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733753  Sterimol/B1: 2.8171  Sterimol/B2: 3.37882  Sterimol/B3: 4.03546
  Sterimol/B4: 5.38966  Sterimol/L: 12.7469 
 
 Surface and Volume Properties
  Accessible surface: 420.211  Positive charged surface: 294.472  Negative charged surface: 122.971  Volume: 205.625
  Hydrophobic surface: 223.161  Hydrophilic surface: 197.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02849893
PUBCHEM-ZINC02012150